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Information card for entry 2237481
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| Coordinates | 2237481.cif |
|---|---|
| Structure factors | 2237481.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[bis(1,3-dimethyl-1,3-diazinan-2-one)(2,5-dioxidoterephthalato)zirconium(IV)] |
|---|---|
| Formula | C20 H26 N4 O8 Zr |
| Calculated formula | C20 H26 N4 O8 Zr |
| SMILES | c12c(C(=O)O[Zr]3([O]=C4N(CCCN4C)C)(O2)([O]=C2N(CCCN2C)C)OC(=O)c2c(cc4c(c2)O[Zr]([O]=C2N(CCCN2C)C)([O]=C2N(CCCN2C)C)OC4=O)O3)cc([O-])c(c1)C(=O)[O-] |
| Title of publication | Poly[bis(1,3-dimethyl-1,3-diazinan-2-one)(2,5-dioxidoterephthalato)zirconium(IV)] |
| Authors of publication | Maercz, Matthias; Wragg, David Stephen; Dietzel, Pascal Daniel Croumbie; Fjellvåg, Helmer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | m153 |
| a | 18.761 ± 0.002 Å |
| b | 8.4049 ± 0.001 Å |
| c | 14.8816 ± 0.0017 Å |
| α | 90° |
| β | 102.239 ± 0.001° |
| γ | 90° |
| Cell volume | 2293.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181296 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/74. |
2237481.cif 2237481.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237481.cif 2237481.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237481.cif 2237481.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237481.cif 2237481.hkl |
| 78773 | 2013-04-02 | cif/ Adding structures of 2237481 via cif-deposit CGI script. |
2237481.cif |
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Users of the data should acknowledge the original authors of the
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